MMsINC Database Search


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MMsINC code: MMs00510081

Type: Neutral
Formula: C₁₆H₁₆BrN₅O₃

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H16BrN5O3/c1-9-4-6-10(7-5-9)18-11(23)8-22-12-13(19-15(22)17)20(2)16(25)21(3)14(12)24/h4-7H,8H2,1-3H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0074 kcal/mol

Physical Properties
Molecular Weight: 406.24 g/mol	logS: -4.85081	SlogP: 2.50092	Reactive groups: 0

Topological Properties
Globularity: 0.108033	Sterimol/B1: 2.49039	Sterimol/B2: 4.76705	Sterimol/B3: 5.88675
Sterimol/B4: 6.34364	Sterimol/L: 16.7091

Surface and Volume Properties
Accessible surface: 603.951	Positive charged surface: 363.007	Negative charged surface: 240.944	Volume: 325.125
Hydrophobic surface: 478.477	Hydrophilic surface: 125.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.